Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM. - Davide Avagliano; Matteo Bonfanti; Artur Nenov; Marco Garavelli (J. Comput. Chem., 2022)

Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer. - Philipp Schleich; Lasse Bjørn Kristensen; Jorge A. Campos Gonzalez Angulo; Davide Avagliano; Mohsen Bagherimehrab; Abdulrahman Aldossary; Christoph Gorgulla; Joe Fitzsimons; Alán Aspuru-Guzik (CoRR, 2024)

Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM. - Francesco Calcagno; Boris Maryasin; Marco Garavelli; Davide Avagliano; Ivan Rivalta (J. Comput. Chem., 2024)